Geometry & MOs

Info

ID:	173586
PubChem CID:	75657870
Reduced:	SO3N4C21H33 (1)
Stoich.:	AB3C4D21E33 (1)
Weight, g/mol:	368.233802
ΔH_f, kcal/mol:	-74.59
Dipole, Da:	8.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.854246
Charge, e:	1

Chem-info

IUPAC name:

3-(1-methylimidazol-2-yl)-8-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-8-azoniabicyclo[3.2.1]octan-3-ol

Drug info:

PubChemData

Smile

CCS(=O)(=O)C1=NC=C(N1CCOC)C[NH+]2CCCCC2CCC3=CC=CC=N3

DOS

IR

Vibrations